1 citations · 1 across the 6 of their papers we have counts for
6 papers
Performance of Automatic Active Space Selection for Electronic Excitation Energies
Reza G. Shirazi, Alexander Zech, Peter Pinski +1
Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field…
Bridging chemistry and Gaussian boson sampling: A photonic hierarchy of approximations for molecular vibronic spectra
Jan-Lucas Eickmann, Kai-Hong Luo, Mikhail Roiz +10
Simulating vibronic spectra is a central task in physical chemistry, offering insight into important properties of molecules. Recently, it has been experimentally demonstrated that…
What is a good use case for quantum computers?
Michael Marthaler, Peter Pinski, Vladimir Rybkin +3
Identify, Transform, Benchmark, Show Quantum Advantage (ITBQ): Evaluating use cases for quantum computers. We introduce a four-step framework for assessing quantum computing applic…
A method to derive material-specific spin-bath model descriptions of materials displaying prevalent spin physics
Benedikt M. Schoenauer, Nicklas Enenkel, Florian G. Eich +4
Magnetism and spin physics are true quantum mechanical effects and their description usually requires multi reference methods and is often hidden in the standard description of mol…
Understanding Radicals via Orbital Parities
Reza G. Shirazi, Benedikt M. Schoenauer, Peter Schmitteckert +2
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allo…
Efficient Random Phase Approximation for Diradicals
Reza G. Shirazi, Vladimir V. Rybkin, Michael Marthaler +1
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and emp…